MOLECULAR AND CRYSTAL-STRUCTURE OF 5-PHENYL, 5-M-NITROPHENYL, AND 5-SPIROCYCLOPENTANE DERIVATIVES OF -AMINO-2,4,4-TRICYANOBICYCLO[4.4.0]DECA-2,10-DIENE

To examine the ability of amino-2,4,4-tricyanobicyclo[4.4.0]deca-2,10- dienes (I) to form dimeric associates, we have investigated molecular and crystal structure of three derivatives of (I): 5-phenyl (II), 5-m- nitrophenyl (III), and 5-spirocyclopentano (IV). Hydrogen bonding via the aminonitrile fragment leads to formation of centrosymmetric dimeri c associates in compounds (II, Ill) and a chain structure in (IV). Cry stal data for (II): space group P2(1)/c, a = 8.726(3), b = 15.879(5), c = 15.597(5) Angstrom, alpha = gamma = 90 beta = 105.13(2)degrees, V = 2086.2 Angstrom(3), Z = 4, R = 0.093; for (III): space group C2/c, a = 24.725(8), b = 9.004(5), c = 24.391(8) Angstrom, alpha = gamma = 90 beta = 125.36(2)degrees, V = 4428.2 Angstrom(3), Z = 8, R = 0.080; fo r (IV): space group C2/c, a = 24.443(8), b = 10.240(5), c = 16.645(6) Angstrom, alpha = gamma = 90, beta = 108.89(2)degrees V = 3941.8 Angst rom(3), Z = 8, R = 0.089.